(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C35H44N4O7 — CID 54734138

IUPAC(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCCN(CCC)c1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C35H44N4O7/c1-5-10-39(11-6-2)27-20-9-8-18(17-38-12-7-13-38)14-21(20)29(40)25-22(27)15-19-16-23-28(37(3)4)31(42)26(34(36)45)33(44)35(23,46)32(43)24(19)30(25)41/h8-9,14,19,23,28,40-41,44,46H,5-7,10-13,15-17H2,1-4H3,(H2,36,45)/t19-,23-,28-,35-/m0/s1
InChIKeyOYZSTGLVPVEEFS-UIITXCOLSA-N
MW632.76 g/mol
LogP2.95
Rot. Bonds9

About (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734138) has the molecular formula C35H44N4O7 and a molecular weight of 632.76 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734138
Molecular FormulaC35H44N4O7
Molecular Weight632.76 g/mol
Exact Mass632.32
IUPAC Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCCN(CCC)c1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C35H44N4O7/c1-5-10-39(11-6-2)27-20-9-8-18(17-38-12-7-13-38)14-21(20)29(40)25-22(27)15-19-16-23-28(37(3)4)31(42)26(34(36)45)33(44)35(23,46)32(43)24(19)30(25)41/h8-9,14,19,23,28,40-41,44,46H,5-7,10-13,15-17H2,1-4H3,(H2,36,45)/t19-,23-,28-,35-/m0/s1
InChIKeyOYZSTGLVPVEEFS-UIITXCOLSA-N
XLogP2.95
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734138) is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CCCN(CCC)c1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is OYZSTGLVPVEEFS-UIITXCOLSA-N. The full InChI is InChI=1S/C35H44N4O7/c1-5-10-39(11-6-2)27-20-9-8-18(17-38-12-7-13-38)14-21(20)29(40)25-22(27)15-19-16-23-28(37(3)4)31(42)26(34(36)45)33(44)35(23,46)32(43)24(19)30(25)41/h8-9,14,19,23,28,40-41,44,46H,5-7,10-13,15-17H2,1-4H3,(H2,36,45)/t19-,23-,28-,35-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 632.76 g/mol, XLogP of 2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-(dipropylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).